The Gagliardi group develops novel quantum chemical methods and applies them to study phenomena related to sustainable energies, with special focus on chemical systems relevant to catalysis, spectroscopy, photochemistry, and gas separation. We are interested in modeling molecular species, materials, and interfaces. We explore actinide and transactinide chemistry, with the aim of understanding the chemical bonding in molecular species and the processes that govern the formation of actinide-based materials relevant to the spent nuclear fuel reprocessing. We also explore phenomena related to gas separation. Read more about the Gagliardi Group research on the research overview page.
Computationally Guided Discovery of Metal–Organic Frameworks Active for Catalysis
Metal-organic frameworks (MOFs) are attracting the attention of many scientists because of their high selectivity in gas separations, catalytic activity, and magnetic properties. We have combined theory and experiment to understand the activity of nickel and cobalt catalysts supported on Zr6 nodes in metal–organic frameworks (MOFs) for reactions related to natural gas conversion from gas to liquid. 1, 2 3 In this lecture I will describe the methods employed to model these materials and the challenges that one faces and possible ways to advance the field.4
- V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi, J. Phys. Chem. C., 120, (2016) pp 23576–23583
- J. Ye, L. Gagliardi, C. J. Cramer, D. G. Truhlar, J. of Cat., 354, (2017) pp 278-286
- M. C. Simons, M. A. Ortuño, V. Bernales, C. J. Cramer, A. Bhan, and L. Gagliardi, ACS Cat. 8, (2018), pp 2864–2869
- L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. Lucas Bao, Acc. Chem. Res., 50, (2017) pp 66-73.